4,6-dioxo-5-p-tolyl-1,3a,4,5,6,6a-hexahydro-pyrrolo[3,4-c]pyrazole-3-carboxylic acid ethyl ester | 3120-02-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯烷类
• 英文名称: 4,6-dioxo-5-p-tolyl-1,3a,4,5,6,6a-hexahydro-pyrrolo[3,4-c]pyrazole-3-carboxylic acid ethyl ester
• 英文别名: Ethyl 5-(4-methylphenyl)-4,6-dioxo-1,3a,4,5,6,6a-hexahydropyrrolo[3,4-c]pyrazole-3-carboxylate；ethyl 5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
• CAS: 3120-02-3
• 化学式: C₁₅H₁₅N₃O₄
• 分子量: 301.302
• InChiKey: QQXQXQPYWRSPSW-UHFFFAOYSA-N

物化性质

• 沸点：
  557.0±60.0 °C(Predicted)
• 密度：
  1.46±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  22
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  88.1
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  4,6-dioxo-5-p-tolyl-1,3a,4,5,6,6a-hexahydro-pyrrolo[3,4-c]pyrazole-3-carboxylic acid ethyl ester 在 溴 作用下， 以 溶剂黄146 为溶剂， 以64%的产率得到4,6-Dioxo-5-p-tolyl-1,4,5,6-tetrahydro-pyrrolo[3,4-c]pyrazole-3-carboxylic acid ethyl ester
  参考文献：
  名称：

  摘要：

  Substituted 2,3,7-triazabicyclo[3.3.0]oct-3-ene-4-carboxylic acid esters react with chlorine and bromine to give the corresponding 4-halo-2,3,7-triazabicyclo[3.3.0]oct-2-ene-4-carboxylates. Heating of the latter to 120 degreesC under reduced pressure leads to elimination of nitrogen molecule and formation of 6-halo-3-azabicyclo[3.1.0]hexane-5-carboxylates.

  DOI：

  10.1023/a:1012354223760

文献信息

• ——
  作者：A. P. Molchanov、A. V. Stepakov、R. R. Kostikov

  DOI：10.1023/a:1012354223760

  日期：——

  Substituted 2,3,7-triazabicyclo[3.3.0]oct-3-ene-4-carboxylic acid esters react with chlorine and bromine to give the corresponding 4-halo-2,3,7-triazabicyclo[3.3.0]oct-2-ene-4-carboxylates. Heating of the latter to 120 degreesC under reduced pressure leads to elimination of nitrogen molecule and formation of 6-halo-3-azabicyclo[3.1.0]hexane-5-carboxylates.